期刊
NANO LETTERS
卷 8, 期 11, 页码 3809-3814出版社
AMER CHEMICAL SOC
DOI: 10.1021/nl8021708
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资金
- Danish Council for Production and Technology (FTP) [26-04-0181]
- European Community's Seventh Framework [FP7/2007-2013]
- SINGLE [213609]
We address polarization-induced renormalization of molecular levels in solid-state based single-molecule transistors and focus on an organic conjugate molecule where a surprisingly large reduction of the addition energy has been observed. We have developed a scheme that combines a self-consistent solution of a quantum chemical calculation with a realistic description of the screening environment. Our results indeed show a large reduction, and we explain this to be a consequence of both (a) a reduction of the electrostatic molecular charging energy and (b) polarization induced level shifts of the HOMO and LUMO levels. Finally, we calculate the charge stability diagram and explain at a qualitative level general features observed experimentally.
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